B02
Understanding dopant-controlled modification of electronic structure and reactivity of perovskite surfaces using ab initio calculations

Overview

Project B02 explores to what extent the surface Fermi levels of perovskites and related structures can be tailored by targeted incorporation of defects, solutes, and dopants, in order to enhance the reactivity for various reactions. This exploration is achieved by means of high-throughput density-functional-theory (DFT) calculations, evolutionary structure search algorithms and thermodynamic and kinetic modelling. The project employs BaTiO3 and BaInO2.5 as model systems and directly couples to experimental efforts of catalytic related projects.

Researchers

  Name Contact
Jochen Rohrer Ph. D.
+49 6151 16-21893
L6|01 218
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